gufe¶
gufe is the Open Free Energy (OpenFE) framework for defining object models used in alchemical free energy calculations. It is intended for use by free energy method developers, and direct access by end-users should be avoided.
If you are looking to perform free energy calculations, see openfe.
Resources¶
github repository: https://github.com/OpenFreeEnergy/gufe
issue tracker: https://github.com/OpenFreeEnergy/gufe/issues
OpenFE discussions board: https://github.com/OpenFreeEnergy/openfe/discussions